Works matching DE "TIME-dependent density functional theory"

Results: 941

Pyridoxine SERS sensing using small triangular-like silver nanoclusters.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 6, p. 1, doi. 10.1007/s00339-025-08618-4

By:

Munguía-Arvayo, R.;
Flores-López, N. S.;
Hernández-Martínez, A. R.;
Valenzuela-Martínez, H.;
Hurtado, R. Britto;
Navarro-Badilla, A.;
Mani-González, P. G.;
Leal-Perez, J. E.;
Acosta-González, Gilberto;
López-Vázquez, L. F.;
Arizpe-Chávez, H.;
Flores-Acosta, M.;
Cortez-Valadez, M.

Publication type:

Article

含 S^S 型配体的 Pt(Ⅱ) 配合物二聚体的磷光性质.

Published in:

Journal of China University of Petroleum, 2025, v. 49, n. 3, p. 232, doi. 10.3969/j.issn.1673-5005.2025.03.025

By:

周艳;
栾雪垠;
乔立歌;
张玉贞

Publication type:

Article

Photophysical Properties of a Chiral Iridium-Based Photosensitizer as an Efficient Photodynamic Therapy Agent: A Theoretical Investigation.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 11, p. 5062, doi. 10.3390/ijms26115062

By:

Spiegel, Maciej

Publication type:

Article

Enhancing High-Order Harmonic Generation Efficiency Through Molecular Size and Orientation Effects: A Pathway to Ultrafast Chemical Dynamics Studies.

Published in:

Molecules, 2025, v. 30, n. 10, p. 2133, doi. 10.3390/molecules30102133

By:

Zhou, Shushan;
Wang, Hao;
Yu, Dongming;
Xu, Nan;
Hu, Muhong

Publication type:

Article

Copper(II) Complex with a 3,3′-Dicarboxy-2,2′-Dihydroxydiphenylmethane-Based Carboxylic Ligand: Synthesis, Spectroscopic, Optical, Density Functional Theory, Cytotoxic, and Molecular Docking Approaches for a Potential Anti-Colon Cancer Control

Published in:

Inorganics, 2025, v. 13, n. 5, p. 151, doi. 10.3390/inorganics13050151

By:

Ahmed, Ayman H.;
Althobaiti, Ibrahim O.;
Soliman, Kamal A.;
Asiri, Yazeed M.;
Alenezy, Ebtsam K.;
Alrashdi, Saad;
Gad, Ehab S.

Publication type:

Article

Distinguishing damaged DNA bases: a detailed TDDFT study of the HHG and optical absorption cross-section spectra of DNA adducts.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03190-9

By:

Mohammadtabar, Fatemeh;
Rajaie Khorasani, Reza;
Mohammadi-Manesh, Hossein;
Kazempour, Ali

Publication type:

Article

Insights into the fluorescence mechanism of a dual-signal probe based on α, β-unsaturated carbonyl group for detecting hydrazine.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 5, p. 1, doi. 10.1007/s00214-025-03189-2

By:

Wang, Lei;
Dong, Lulu;
Wu, Jiajia;
Xiang, Tiancheng;
Zhang, Wenjing;
Duan, Ruihong

Publication type:

Article

Time-Dependent Structural Transitions in Ternary Mixture of TTAB/PBSS/TX-100.

Published in:

Soft Materials, 2014, v. 12, n. 3, p. 352, doi. 10.1080/1539445X.2014.925473

By:

Yu, Jiemei;
Sang, Huanxin;
Sun, Dejun;
Huang, Taizhong;
Ai, Hongqi;
Zhai, Limin

Publication type:

Article

APPLICATION OF THE GAUSSIAN TIME-DEPENDENT HARTREE METHOD TO THE STUDY OF THE GROUND STATE OF NEON CLUSTERS.

Published in:

Revista Cubana de Física, 2017, v. 34, n. 1, p. 23

By:

RAMOS-RAMOS, A. R.;
URANGA-PIÑA, L.;
MARTÍNEZ-MESA, A.

Publication type:

Article

DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE OF PHOTOEXCITED LITHIUM-DOPED NEON CLUSTERS.

Published in:

Revista Cubana de Física, 2017, v. 34, n. 1, p. 19

By:

PÉREZ-CASTILLO, R.;
URANGA-PIÑA, L.;
MARTÍNEZ-MESA, A.

Publication type:

Article

Prediction of Strong Solvatochromism in a Molecular Photocatalyst.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302643

By:

Putra, Miftahussurur Hamidi;
Bagemihl, Benedikt;
Rau, Sven;
Groß, Axel

Publication type:

Article

2,4,5,7‐Tetranitrofluorenone Oximate for the Naked‐Eye Detection of H‐Bond Donors and the Chiroptical Sensing of Enantiopure Reagents.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302169

By:

Pál, Dávid;
Besnard, Céline;
de Aguirre, Adiran;
Poblador‐Bahamonde, Amalia I.;
Pescitelli, Gennaro;
Lacour, Jérôme

Publication type:

Article

Excited‐State Proton Transfer in Luminescent Dyes: From Theoretical Insight to Experimental Evidence.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 57, p. 1, doi. 10.1002/chem.202301540

By:

Fontes, Luís F. B.;
Rocha, João;
Silva, Artur M. S.;
Guieu, Samuel

Publication type:

Article

Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501

By:

Lee, Seokwon;
Wang, Yuying;
Dutta, Ranjan;
Lee, Chang‐Hee;
Sessler, Jonathan L.;
Kim, Dongho

Publication type:

Article

Nanolobatone A, An Unprecedented Diterpenoid and Related New Casbanoids from the Hainan Soft Coral Sinularia nanolobata.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202300055

By:

Liu, Jiao;
Li, Song‐Wei;
Zhao, Qing‐Min;
Zhang, Zai‐Yong;
Yao, Li‐Gong;
Gu, Yu‐Cheng;
Lan, Le‐Fu;
Guo, Yue‐Wei

Publication type:

Article

Structurally Diverse Diterpenoids from the Sanya Bay Nudibranch Hexabranchus sanguineus and Its Sponge‐Prey Chelonaplysilla sp.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203858

By:

Shen, Shou‐Mao;
Li, Song‐Wei;
Su, Ming‐Zhi;
Yao, Li‐Gong;
Appendino, Giovanni;
Guo, Yue‐Wei

Publication type:

Article

Experimentally Calibrated Computational Prediction Enables Accurate Fine‐Tuning of Near‐Infrared Rhodamines for Multiplexing.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202202861

By:

DiMeglio, David;
Zhou, Xinqi;
Wirth, Tatiana;
Brøndsted, Frederik;
Lesiak, Lauren;
Fang, Yuan;
Shadmehr, Mehrdad;
Stains, Cliff I.

Publication type:

Article

Understanding of Photo‐Induced Reversible Rearrangement from Borepin to Borirane.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 53, p. 1, doi. 10.1002/chem.202201360

By:

Zhu, Hong‐Yang;
Li, Quan‐Song

Publication type:

Article

A Combined Spectroscopic and Theoretical Study on a Ruthenium Complex Featuring a π‐Extended dppz Ligand for Light‐Driven Accumulation of Multiple Reducing Equivalents.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 18, p. 1, doi. 10.1002/chem.202103882

By:

Müller, Carolin;
Schwab, Alexander;
Randell, Nicholas M.;
Kupfer, Stephan;
Dietzek‐Ivanšić, Benjamin;
Chavarot‐Kerlidou, Murielle

Publication type:

Article

Coupling of photoactive transition metal complexes to a functional polymer matrix**.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 68, p. 17104, doi. 10.1002/chem.202102776

By:

Putra, Miftahussurur Hamidi;
Seidenath, Sebastian;
Kupfer, Stephan;
Gräfe, Stefanie;
Groß, Axel

Publication type:

Article

Cover Feature: Synthesis of a Negative Photochrome with High Switching Quantum Yields and Capable of Singlet‐Oxygen Production and Storage (Chem. Eur. J. 67/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 67, p. 16527, doi. 10.1002/chem.202103993

By:

Ziani, Zakaria;
Loiseau, Frédérique;
Lognon, Elise;
Boggio‐Pasqua, Martial;
Philouze, Christian;
Cobo, Saioa;
Royal, Guy

Publication type:

Article

Synthesis of a Negative Photochrome with High Switching Quantum Yields and Capable of Singlet‐Oxygen Production and Storage.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 67, p. 16642, doi. 10.1002/chem.202103003

By:

Ziani, Zakaria;
Loiseau, Frédérique;
Lognon, Elise;
Boggio‐Pasqua, Martial;
Philouze, Christian;
Cobo, Saioa;
Royal, Guy

Publication type:

Article

Near‐Infrared Spectrum of the First Excited State of Au2+.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 61, p. 15074, doi. 10.1002/chem.202102542

By:

Förstel, Marko;
Pollow, Kai;
Studemund, Taarna;
Dopfer, Otto

Publication type:

Article

Driving the Emission Towards Blue by Controlling the HOMO‐LUMO Energy Gap in BF2‐Functionalized 2‐(Imidazo[1,5‐a]pyridin‐3‐yl)phenols.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 48, p. 12380, doi. 10.1002/chem.202101520

By:

Colombo, Gioele;
Attilio Ardizzoia, G.;
Furrer, Julien;
Therrien, Bruno;
Brenna, Stefano

Publication type:

Article

Room‐Temperature Phosphorescence Emitters Exhibiting Red to Near‐Infrared Emission Derived from Intermolecular Charge‐Transfer Triplet States of Naphthalenediimide−Halobenzoate Triad Molecules.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 37, p. 9535, doi. 10.1002/chem.202100906

By:

Ono, Toshikazu;
Kimura, Kazuki;
Ihara, Megumi;
Yamanaka, Yuri;
Sasaki, Miori;
Mori, Hirotoshi;
Hisaeda, Yoshio

Publication type:

Article

Tuning the Organogelating and Spectroscopic Properties of a C3‐Symmetric Pyrene‐Based Gelator through Charge Transfer.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 7, p. 2410, doi. 10.1002/chem.202003914

By:

Gainar, Adrian;
Lai, Thanh‐Loan;
Oliveras‐González, Cristina;
Pop, Flavia;
Raynal, Matthieu;
Isare, Benjamin;
Bouteiller, Laurent;
Linares, Mathieu;
Canevet, David;
Avarvari, Narcis;
Sallé, Marc

Publication type:

Article

Electron Storage Capability and Singlet Oxygen Productivity of a RuII Photosensitizer Containing a Fused Naphthaloylenebenzene Moiety at the 1,10‐Phenanthroline Ligand.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 71, p. 17027, doi. 10.1002/chem.202001564

By:

Yang, Yingya;
Brückmann, Jannik;
Frey, Wolfgang;
Rau, Sven;
Karnahl, Michael;
Tschierlei, Stefanie

Publication type:

Article

High Efficiency Sky‐Blue Gold(III)‐TADF Emitters**.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 67, p. 15718, doi. 10.1002/chem.202003855

By:

Zhou, Dongling;
Cheng, Gang;
Tong, Glenna So Ming;
Che, Chi‐Ming

Publication type:

Article

Synthesis of Nitro‐Aryl Functionalised 4‐Amino‐1,8‐Naphthalimides and Their Evaluation as Fluorescent Hypoxia Sensors.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 44, p. 10064, doi. 10.1002/chem.202002088

By:

Adair, Liam D.;
Trinh, Natalie;
Vérité, Pauline M.;
Jacquemin, Denis;
Jolliffe, Katrina A.;
New, Elizabeth J.

Publication type:

Article

The Coordination Behaviour of CuI Photosensitizers Bearing Multidentate Ligands Investigated by X‐ray Absorption Spectroscopy.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 43, p. 9527, doi. 10.1002/chem.201905601

By:

Rentschler, Martin;
Iglesias, Sirma;
Schmid, Marie‐Ann;
Liu, Cunming;
Tschierlei, Stefanie;
Frey, Wolfgang;
Zhang, Xiaoyi;
Karnahl, Michael;
Moonshiram, Dooshaye

Publication type:

Article

Benzannulation through Ruthenium(0)‐Catalyzed Transfer Hydrogenative Cycloaddition: Precision Synthesis and Photophysical Characterization of Soluble Diindenoperylenes.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 33, p. 7504, doi. 10.1002/chem.202001731

By:

Suravarapu, Sankar Rao;
Parvathaneni, Sai Prathima;
Bender, Jon A.;
Roberts, Sean T.;
Krische, Michael J.

Publication type:

Article

Copper(I) Phosphinooxazoline Complexes: Impact of the Ligand Substitution and Steric Demand on the Electrochemical and Photophysical Properties.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 12, p. 2675, doi. 10.1002/chem.201904379

By:

Giereth, Robin;
Mengele, Alexander K.;
Frey, Wolfgang;
Kloß, Marvin;
Steffen, Andreas;
Karnahl, Michael;
Tschierlei, Stefanie

Publication type:

Article

Structural Dynamics and Stereoselectivity of Chiral Benzylideneamine N,C‐Chelate Borane Photo–Thermal Isomerization.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 10, p. 2276, doi. 10.1002/chem.201905312

By:

Novoseltseva, Polina;
Li, Haijun;
Wang, Xiang;
Sauriol, Francoise;
Wang, Suning

Publication type:

Article

Tuning PtII‐Based Donor–Acceptor Systems through Ligand Design: Effects on Frontier Orbitals, Redox Potentials, UV/Vis/NIR Absorptions, Electrochromism, and Photocatalysis.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 6, p. 1314, doi. 10.1002/chem.201903700

By:

Sobottka, Sebastian;
Nößler, Maite;
Ostericher, Andrew L.;
Hermann, Gunter;
Subat, Noah Z.;
Beerhues, Julia;
Behr‐van der Meer, Margarethe;
Suntrup, Lisa;
Albold, Uta;
Hohloch, Stephan;
Tremblay, Jean Christophe;
Sarkar, Biprajit

Publication type:

Article

A Unique Family of Rigid Analogues of the GFP Chromophore with Tunable Two-Photon Action Cross-Sections for Biological Imaging.

Published in:

Angewandte Chemie, 2013, v. 125, n. 38, p. 10202, doi. 10.1002/ange.201303179

By:

Yuan, Lin;
Lin, Weiying;
Chen, Hua;
Zhu, Sasa;
He, Longwei

Publication type:

Article

Ultrafast Hopping from Band to Band: Assigning Infrared Spectra based on Vibrational Energy Transfer.

Published in:

Angewandte Chemie, 2013, v. 125, n. 24, p. 6334, doi. 10.1002/ange.201209916

By:

Müller ‐ Werkmeister, Henrike M.;
Li, Yun ‐ Liang;
Lerch, Eliza ‐ Beth W.;
Bigourd, Damien;
Bredenbeck, Jens

Publication type:

Article

An inverse scattering problem for the time-dependent Maxwell equations: nonlinear optimization and model-order reduction.

Published in:

Numerical Linear Algebra with Applications, 2013, v. 20, n. 4, p. 689, doi. 10.1002/nla.1873

By:

Mancini, R.;
Volkwein, S.

Publication type:

Article

Approximation of the dual problem for error estimation in inelastic problems.

Published in:

PAMM: Proceedings in Applied Mathematics & Mechanics, 2014, v. 14, n. 1, p. 273, doi. 10.1002/pamm.201410124

By:

Widany, Kai-Uwe;
Mahnken, Rolf

Publication type:

Article

A second-order ensemble method based on a blended backward differentiation formula timestepping scheme for time-dependent Navier-Stokes equations.

Published in:

Numerical Methods for Partial Differential Equations, 2017, v. 33, n. 1, p. 34, doi. 10.1002/num.22070

By:

Jiang, Nan

Publication type:

Article

Time-dependent charging of an electrically insulated sphere in a turbulent stream with the ion component in the presence of an electric field.

Published in:

Fluid Dynamics, 2014, v. 49, n. 1, p. 88, doi. 10.1134/S0015462814010116

By:

Vatazhin, A.;
Ulybyshev, K.;
Kholshchevnikova, E.

Publication type:

Article

Spectrum of a Hybrid C73H90 Molecule Containing the Stone−Wallace Defect.

Published in:

Technical Physics Letters, 2023, v. 49, n. 12, p. 232, doi. 10.1134/S106378502390011X

By:

Chekulaev, M. S.;
Yastrebov, S. G.

Publication type:

Article

Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling.

Published in:

ChemistryOpen, 2022, v. 11, n. 5, p. 1, doi. 10.1002/open.202200020

By:

Ludowieg, Herbert D.;
Srebro‐Hooper, Monika;
Crassous, Jeanne;
Autschbach, Jochen

Publication type:

Article

Studies of New 2,7‐Carbazole (CB) Based Donor‐Acceptor‐Donor (D‐A‐D) Monomers as Possible Electron Donors in Polymer Solar Cells by DFT and TD‐DFT Methods.

Published in:: ChemistryOpen, 2022, v. 11, n. 2, p. 1, doi. 10.1002/open.202100273
Publication type:: Article

ON AN OPTIMAL CONTROL PROBLEM IN LASER CUTTING WITH MIXED FINITE-/INFINITE-DIMENSIONAL CONSTRAINTS.

Published in:

Journal of Industrial & Management Optimization, 2014, v. 10, n. 2, p. 503, doi. 10.3934/jimo.2014.10.503

By:

VOSSEN, GEORG;
HERMANNS, TORSTEN

Publication type:

Article

The interplay of local electron correlations and ultrafast spin dynamics in fcc Ni.

Published in:

Materials Research Letters, 2023, v. 11, n. 8, p. 655, doi. 10.1080/21663831.2023.2210606

By:

Lojewski, Tobias;
Elhanoty, Mohamed F.;
Le Guyader, Loïc;
Grånäs, Oscar;
Agarwal, Naman;
Boeglin, Christine;
Carley, Robert;
Castoldi, Andrea;
David, Christian;
Deiter, Carsten;
Döring, Florian;
Engel, RobinY;
Erdinger, Florian;
Fangohr, Hans;
Fiorini, Carlo;
Fischer, Peter;
Gerasimova, Natalia;
Gort, Rafael;
deGroot, Frank;
Hansen, Karsten

Publication type:

Article

Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations.

Published in:

Journal of Chemistry, 2022, p. 1, doi. 10.1155/2022/1784406

By:

Sakr, Mahmoud A. S.;
El-Daly, Samy A.;
Ebeid, El-Zeiny M.;
Al-Hazmy, Sadeq M.;
Hassan, Mohammed

Publication type:

Article

Furanoids from the Gymnadenia conopsea (Orchidaceae) seed germination supporting fungus Ceratobasidium sp. (GS2).

Published in:

Frontiers in Microbiology, 2022, v. 13, p. 1, doi. 10.3389/fmicb.2022.1037292

By:

Lixin Shi;
Li Han;
Zeyu Zhao;
Qi Li;
Yanduo Wang;
Gang Ding;
Xiaoke Xing

Publication type:

Article

Experimental and quantum-chemical studies of electronic and spectral properties of titanium dioxide, modified with tin and lanthanum.

Published in:

Applied Nanoscience, 2023, v. 13, n. 7, p. 5345, doi. 10.1007/s13204-023-02797-3

By:

Smirnova, O. V.;
Grebenyuk, A. G.;
Lobanov, V. V.;
Khalyavka, T. A.;
Shcherban, N. D.;
Permyakov, V. V.;
Scherbakov, S. N.

Publication type:

Article

Emission and collisional correlation in far-off equilibrium quantum systems.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 4, p. 1, doi. 10.1140/epjd/s10053-021-00132-5

By:

Heraud, J.;
Vincendon, M.;
Reinhard, P.-G.;
Dinh, P. M.;
Suraud, E.

Publication type:

Article

Chirality of small niobium clusters.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 1, p. 1, doi. 10.1140/epjd/s10053-020-00036-w

By:

Navarro-Ibarra, D. C.;
Guirado-López, R. A.

Publication type:

Article